CID 161004639

C36H52BCl2F2N6O5 — CID 161004639

IUPAC—
SMILESC.C1CC1.Cc1ccc(NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1F.Cc1ccc(NC(=O)NC2CCNCC2)cc1F.ClCCl.O=C=O.[B]
InChIInChI=1S/C17H22FN3O2.C13H18FN3O.C3H6.CH2Cl2.CO2.CH4.B/c1-11-2-5-14(10-15(11)18)20-17(23)19-13-6-8-21(9-7-13)16(22)12-3-4-12;1-9-2-3-11(8-12(9)14)17-13(18)16-10-4-6-15-7-5-10;1-2-3-1;2*2-1-3;;/h2,5,10,12-13H,3-4,6-9H2,1H3,(H2,19,20,23);2-3,8,10,15H,4-7H2,1H3,(H2,16,17,18);1-3H2;1H2;;1H4;
InChIKeyPLAYHMOVHMOPIX-UHFFFAOYSA-N
MW768.56 g/mol
LogP6.93
Rot. Bonds5

About CID 161004639

CID 161004639 (PubChem CID 161004639) has the molecular formula C36H52BCl2F2N6O5 and a molecular weight of 768.56 g/mol.

Molecular Properties

Compound NameCID 161004639
PubChem CID161004639
Molecular FormulaC36H52BCl2F2N6O5
Molecular Weight768.56 g/mol
Exact Mass767.34
IUPAC Name—
SMILESC.C1CC1.Cc1ccc(NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1F.Cc1ccc(NC(=O)NC2CCNCC2)cc1F.ClCCl.O=C=O.[B]
InChIInChI=1S/C17H22FN3O2.C13H18FN3O.C3H6.CH2Cl2.CO2.CH4.B/c1-11-2-5-14(10-15(11)18)20-17(23)19-13-6-8-21(9-7-13)16(22)12-3-4-12;1-9-2-3-11(8-12(9)14)17-13(18)16-10-4-6-15-7-5-10;1-2-3-1;2*2-1-3;;/h2,5,10,12-13H,3-4,6-9H2,1H3,(H2,19,20,23);2-3,8,10,15H,4-7H2,1H3,(H2,16,17,18);1-3H2;1H2;;1H4;
InChIKeyPLAYHMOVHMOPIX-UHFFFAOYSA-N
XLogP6.93
TPSA148.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.56
LogP ≤ 56.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 161004639 with MolForge

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-piperidin-4-ylurea;hydrochloride
CID 165429684
methyl 4-[(3-fluoro-4-methylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 86842324
1-(4-fluorophenyl)-3-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]urea
CID 119310459
N-[3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-4-methylphenyl]propanamide
CID 47041686
5-[[1-(cyclohexanecarbonyl)piperidin-4-yl]carbamoylamino]-2-methyl-N-propan-2-ylbenzamide
CID 86902530
CID 159218508
CID 159218508
1-cyclohexyl-3-[1-(piperidine-4-carbonyl)piperidin-4-yl]urea
CID 119304273
N-cycloheptyl-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7585166
1-(3-chloro-4-methylphenyl)-3-piperidin-3-ylurea
CID 63321445
1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride
CID 165429682
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 95302516
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea
CID 118409077

Frequently Asked Questions

What is the IUPAC name of CID 161004639?
The IUPAC name of CID 161004639 (CID 161004639) is not available.
What is the SMILES notation for CID 161004639?
The canonical SMILES for CID 161004639 is C.C1CC1.Cc1ccc(NC(=O)NC2CCN(C(=O)C3CC3)CC2)cc1F.Cc1ccc(NC(=O)NC2CCNCC2)cc1F.ClCCl.O=C=O.[B].
What is the InChIKey of CID 161004639?
The InChIKey is PLAYHMOVHMOPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2.C13H18FN3O.C3H6.CH2Cl2.CO2.CH4.B/c1-11-2-5-14(10-15(11)18)20-17(23)19-13-6-8-21(9-7-13)16(22)12-3-4-12;1-9-2-3-11(8-12(9)14)17-13(18)16-10-4-6-15-7-5-10;1-2-3-1;2*2-1-3;;/h2,5,10,12-13H,3-4,6-9H2,1H3,(H2,19,20,23);2-3,8,10,15H,4-7H2,1H3,(H2,16,17,18);1-3H2;1H2;;1H4;.
What are the key properties of CID 161004639?
CID 161004639 has a molecular weight of 768.56 g/mol, XLogP of 6.93, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161004639 is sourced from PubChem (CID 161004639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).